%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
O 1.08346476 -0.24430325 0.20850424
H 1.28776845 0.17978795 1.05868552
Ru -1.003759 -0.24176413 -0.01736516
S -3.44632093 -0.23275128 -0.37580251
S -0.95757495 1.98698607 -0.02805437
S -1.20130683 -1.39124172 1.88719121
S -0.63086207 -1.33714049 -1.91200305
H -3.79852552 -1.35960884 0.29031933
H 0.39603255 2.15041118 0.02019822
H 0.12245935 -1.57770873 2.15653423
H -1.90683772 -1.49277012 -2.36653842

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


